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	hartrees
Energy at 0K	-343.233384
Energy at 298.15K
HF Energy	-343.233384
Nuclear repulsion energy	268.193394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	3066	5.84
2	A₁	2872	2854	180.97
3	A₁	1438	1429	7.60
4	A₁	1185	1177	18.04
5	A₁	946	940	66.98
6	A₁	725	720	0.39
7	A₁	459	456	17.34
8	A₂	1326	1318	0.00
9	A₂	1187	1180	0.00
10	A₂	871	866	0.00
11	E	3082	3064	23.71
11	E	3082	3064	23.71
12	E	2857	2840	26.33
12	E	2857	2840	26.33
13	E	1421	1412	3.17
13	E	1421	1412	3.17
14	E	1360	1351	13.09
14	E	1360	1351	13.09
15	E	1269	1261	1.18
15	E	1269	1261	1.18
16	E	1129	1122	193.74
16	E	1129	1122	193.74
17	E	1030	1023	49.57
17	E	1030	1023	49.57
18	E	915	910	61.54
18	E	915	910	61.54
19	E	509	506	7.28
19	E	509	506	7.28
20	E	294	292	0.04
20	E	294	292	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.336	0.185
C2	-1.157	-0.668	0.185
C3	1.157	-0.668	0.185
O4	-1.176	0.679	-0.271
O5	1.176	0.679	-0.271
O6	0.000	-1.358	-0.271
H7	0.000	2.350	-0.245
H8	0.000	1.366	1.303
H9	-2.035	-1.175	-0.245
H10	-1.183	-0.683	1.303
H11	2.035	-1.175	-0.245
H12	1.183	-0.683	1.303

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3137	2.3137	1.4222	1.4222	2.7322	1.1016	1.1186	3.2606	2.5936	3.2606	2.5936
C2	2.3137		2.3137	1.4222	2.7322	1.4222	3.2606	2.5936	1.1016	1.1186	3.2606	2.5936
C3	2.3137	2.3137		2.7322	1.4222	1.4222	3.2606	2.5936	3.2606	2.5936	1.1016	1.1186
O4	1.4222	1.4222	2.7322		2.3522	2.3522	2.0437	2.0819	2.0437	2.0819	3.7083	3.1466
O5	1.4222	2.7322	1.4222	2.3522		2.3522	2.0437	2.0819	3.7083	3.1466	2.0437	2.0819
O6	2.7322	1.4222	1.4222	2.3522	2.3522		3.7083	3.1466	2.0437	2.0819	2.0437	2.0819
H7	1.1016	3.2606	3.2606	2.0437	2.0437	3.7083		1.8340	4.0706	3.6052	4.0706	3.6052
H8	1.1186	2.5936	2.5936	2.0819	2.0819	3.1466	1.8340		3.6052	2.3666	3.6052	2.3666
H9	3.2606	1.1016	3.2606	2.0437	3.7083	2.0437	4.0706	3.6052		1.8340	4.0706	3.6052
H10	2.5936	1.1186	2.5936	2.0819	3.1466	2.0819	3.6052	2.3666	1.8340		3.6052	2.3666
H11	3.2606	3.2606	1.1016	3.7083	2.0437	2.0437	4.0706	3.6052	4.0706	3.6052		1.8340
H12	2.5936	2.5936	1.1186	3.1466	2.0819	2.0819	3.6052	2.3666	3.6052	2.3666	1.8340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.862	C1	O5	C3	108.862
C2	O6	C3	108.862	O4	C1	O5	111.573
O4	C1	H7	107.467	O4	C1	H8	109.466
O4	C2	O6	111.574	O4	C2	H9	107.467
O4	C2	H10	109.466	O5	C1	H7	107.467
O5	C1	H8	109.466	O5	C3	O6	111.574
O5	C3	H11	107.467	O5	C3	H12	109.466
O6	C2	H9	107.467	O6	C2	H10	109.466
O6	C3	H11	107.467	O6	C3	H12	109.466
H7	C1	H8	111.388	H9	C2	H10	111.388
H11	C3	H12	111.388

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	1.123
2	C	1.123
3	C	1.123
4	O	-0.444
5	O	-0.444
6	O	-0.444
7	H	-0.452
8	H	-0.227
9	H	-0.452
10	H	-0.227
11	H	-0.452
12	H	-0.227

<r²>	128.630
(<r²>)^1/2	11.341

All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)